Binary Mixtures Of Benzyl Alcohol Research Articles

Elucidation of hydrogen bond strength of benzylalcohol with alkyl Acetoacetates: The confirmation study by excess thermodynamic Properties, FTIR and DFT analysis

In this study, density of pure liquids and their binary mixtures of benzylalcohol (BA) with methyl acetoacetate (MAA), ethyl acetoacetate (EAA) and allyl acetoacetate (AAA) were measured experimentally at T=(298.15–313.15) K and P = 0.1 MPa by using Rudolph Research Analytical digital densitometer. Experimental data was correlate by applying Jouyban–Acree theoretical equation. Furthermore, the speed of sound of all studied pure and their binary solutions were measured at T= (298.15 and 308.15) K at atmospheric pressure at 2 MHz. The experimental density and speed of sound data further were used to calculate the excess molar volume (VmE), isentropic compressibility (κs), excess isentropic compressibility (κsE) and excess speed of sound (uE) at all compositions and temperature ranges. The calculated VmE, κsE, uE and experimental speed of sound were compared with theoretical models such as Redlich-Kister, Hwang, CFT and FLT equations. The obtained data were analyzed in terms of intermolecular interactions such as hydrogen bond formation between two atoms of benzylalcohol and acetoacetates. Among all the three systems, BA + MAA showed highest negative excess molar volume magnitude due to the change of molecular geometry through the keto-enol tautomerism. The negative magnitude of VmE data confirms the formation of H-bond between the –OH---O- groups of component molecules. Similarly, BA + EAA system showed highest negative magnitude of κSE owing to the more compressible than resultant ideal solutions. The deviation in κSE magnitude in binary systems due to the geometrical fitting and specific interactions in atoms of the benzylalcohol and acetoacetates. Furthermore, the existence of hydrogen bond and its strength in binary mixtures were confirmed by experimental FTIR spectroscopy and theoretical density functional theory (DFT) calculations.

Effect of ketonic group on thermodynamic properties of binary mixtures containing aromatic alcohol at different temperatures

Densities (ρ) and speeds of sound (u) data for the binary mixtures of benzyl alcohol (BA) with methyl ethyl ketone (MEK), diethyl ketone (DEK), methyl propyl ketone (MPK), and methyl isobutyl ketone (MIBK) have been investigated at four temperatures (T = 303.15, 308.15, 313.15 and 318.15 K) and pressure (P = 0.1 MPa) over the entire composition range. These data have been utilized to derive excess molar volume (VmE), excess isentropic compression (KSE) and excess speed of sound (uE)for all the systems. The experimentally determined values have been correlated by Redlich-Kister polynomial equation. Further, these results have been analysed by different theoretical treatment such as Prigogine–Flory–Patterson (PFP) theory, intermolecular free length theory and collision frequency theory. The different types of interaction between the component molecules could be addressed by the changes in positive and negative values of excess properties. The applications of present study can be used to build comprehensive theoretical models for designing various technological processes in chemical and biochemical industries.

Insights into non-ideal behaviour of benzyl alcohol with (C2-C4) carboxylic acids through volumetric, ultrasonic and ATR-FTIR spectroscopic studies

ABSTRACT In the present work, experimental density (ρ) and speed of sound (u) data for the binary mixtures of benzyl alcohol with acetic acid, propionic acid, and n-butyric acid have been reported over the complete range of mole fraction at 298.15 K ≤ T ≤ 313.15 K. Excess volumes (VE ), excess isentropic compressibilities (κs E ), excess partial molar volumes (), and excess partial molar volumes at infinite dilution () have been computed from the experimental data. The excess thermodynamic properties are found to be negative over the entire range of composition at the investigated temperatures. The temperature dependence of the excess thermodynamic properties has been investigated. All the excess functions are correlated with the Redlich-Kister equation. Further, attenuated total reflection Fourier transform infrared (ATR-FTIR) spectra for the studied binary solutions have been recorded at the equimolar composition to evaluate the extent of cross-association between component molecules through intermolecular hydrogen bonding.

Thermodynamic properties of binary liquid mixtures containing aromatic alcohol and aliphatic amines at different temperatures

As an extension of our previous work, thermodynamic and acoustic properties of binary mixtures of benzyl alcohol with propyl amine, di-propyl amine, diiso-propyl amine and tri-propyl amine have been investigated by measuring density and speed of sound data at four temperatures (T = 303.15, 308.15, 313.15 and 318.15 K) and pressure (P = 0.1 MPa) over the entire composition range. These data have been utilized to calculate excess parameters like excess molar volume (VmE), excess isentropic compression (KSE ) and excess speed of sound (uE) for all the systems.All the excess parameters have been correlated by Redlich-Kister equation. Further, to analyse the experimental results theoretical treatment of the data has also been done by using Prigogine–Flory–Patterson (PFP) theory, intermolecular free length theory and collision frequency theory. Results were also supported by FTIR studies of equimolar binary liquid mixtures.

Volumetric and Ultrasonic Study of Mixtures of Benzyl Alcohol with 1-Propanol, 2-Propanol, and 1,2-Propandiol, 1,3-Propandiol and T-butanol

Densities and speeds of sound for five binary mixtures of benzylalcohol with 1,3-propandiol, 1- propanol, 2- propanol, 1,2-propandiol and phenylethnol were measured over the entire range of composition and at five temperatures from 298.15K to 323.15K at 5K interval and atmospheric pressure using a vibrating u-tube densimeter (DSA 5000). Besides, the densities for pure compounds in the above-mentioned temperature range were measured. The experimental densities were used to calculate the excess molar volumes, isentropic compressibility changes, the excess thermal expansion coefficients, and the excess partial molar volumes at infinite dilution, The results have been used to discuss the nature and strength of intermolecular interactions in these mixtures. The calculated excess and deviations quantities are correlated with the third-order Redlich–Kister equation. As a final work we modeled the experiment results by using TM and PR EOSs. This is clear that the results with TM EOS are more acceptable than PR EOS. TM and PR EOS can successfully predict density and excess molar volume. And are unable to predict speed of sound.

Refractive Indices, Molar Refractions, Surface Tension and Polarizability For Binary Mixtures of Benzyl Alcohol with Glycols and Their Deviations Sahar M. Tawfik and Farid M. Farag Refining division, Egyptian Petroleum Research Institute Nasr City, Cairo, 11727 Egypt E-mail: sahartawfikepri@yahoo.com

ABSTRACT Densities (ρ), refractive indices (nD) and surface tension (σ) have been measured as a function of composition for binary mixtures of benzyl alcohol (BA) with ethylene glycol (EG), diethylene glycol (DEG) and triethylene glycol (TEG)] at ambient temperature and atmospheric pressure. Using these data, excess molar volume (VE), excess refractive indices (nDE), molar refraction deviation (ΔR), excess surface tension (σE) and the polarizability (α) have been calculated. The results were interpreted interms of specific interactions between the unlike molecules

Study on thermo physical properties of binary mixture containing aromatic alcohol with aromatic, substituted aromatic amines at different temperatures interms of FT-IR, 1H NMR spectroscopic and DFT method

The densities (ρ) of binary mixtures of benzyl alcohol (BA) with aniline (A), N-methylaniline (NMA), N,N-dimethylaniline (NNDMA), o-chloroaniline (o-CA) and m-chloroaniline (m-CA) have been analysis at different temperatures. Further, the speeds of sound (u) were measured at 303.15 K and 313.15 K temperatures of the above said systems. The excess molar volumes (VE) and excess isentropic compressibilities (κSE) calculated by using experimental data. The measured thermo physical properties were fitted in terms of R.K & HW equations. The measured u values were compared with Jacobson's free length theory (FLT) and Schaff's collision factor theory (CFT). The experimental and theoretical investigations have been playing a dominant role in the elucidation of hydrogen bond in solute, solvent and solute-solvent of the mixture. The results has been further confirmed by the existence of solvent-solute interactions of hydrogen bonding between benzyl alcohol and amines through Fourier transform Infrared and Nuclear Magnetic Resonance data at equimolar composition. The analysis of intermolecular hydrogen bond association through electron density, natural bond orbital analysis using density functional theory (DFT). The position and design of intensity of –OH and –NH2 bands as per Nuclear Magnetic Resonance and Fourier transform Infrared spectroscopic data strongly supported by the conclusion that molecular association of inter molecular hydrogen bonding through excess properties have been observed. Further, the molecular dynamics (MD) simulations have been performed in liquid phase used to calculate the radial distribution functions of the pure components and mixtures with equimolar mole fractions at 298.15 K and 1 atm. From the molecular dynamics simulation and quantum calculations it has been confirmed the existence of H-bond between component molecules.

Elucidation of molecular interactions in the mixtures of benzylalcohol with (C2–C4) alkylacetates through volumetric, ultrasonic, theoretical and ATR-FTIR spectroscopic studies at T = (298.15, 303.15, 308.15 and 313.15) K

The molecular interactions in the binary mixtures of benzylalcohol (BnOH) with ethylacetate (EA), n-propylacetate (PA) and n-butylacetate (BA) have been analyzed using the experimental densities (ρ) and speeds of sound (u) over the whole range of composition at T=(298.15, 303.15, 308.15 and 313.15) K under atmospheric pressure. From the measured density and speed of sound data, the excess volumes (VE), excess isentropic compressibilities (κsE), excess partial molar volumes (Vi¯E) and excess partial molar volumes at infinite dilution (V¯iE,∞) for the said binary mixtures have been computed. The studied excess thermodynamic properties for the binary mixtures were found to be negative over the entire range of composition and at all the specified temperatures. The results have been interpreted in terms of formation of the intermolecular hydrogen bonds between component molecules, interstitial accommodation and structural factors ensuing in the binary mixtures. Further, Redlich-Kister and Hwang equations were fitted to the excess functions in order to derive the fitting parameters. Moreover, the experimental speed of sound data was correlated with two theoretical models namely free length theory (FLT) and collision factor theory (CFT). In addition, the experimental excess volumes (VE) have been used to test the applicability of the Prigogine–Flory–Patterson (PFP) theory to the studied binary mixtures. Likewise, attenuated total reflection Fourier transform infrared (ATR-FTIR) spectra for these binary systems have been recorded at equimolar composition to elucidate the intermolecular hydrogen bonding between component molecules. A good correlation is observed between excess thermodynamic parameters and ATR-FTIR studies.

The study of excess molar volumes and related properties for binary mixtures containing benzyl alcohol and 1,3-dichloro-2-propanol with vinyl acetate, ethyl acetate and t-butyl acetate at T = 293.15 to 313.15 K and P = 0.087 MPa

The density data for binary mixtures of benzyl alcohol or 1,3-dichloro-2-propanol with vinyl acetate, ethyl acetate and t-butyl acetate were measured at T=(293.15–313.15) K and P=0.087MPa. From these data, the excess molar volumes, partial molar volumes, excess partial molar volumes, partial molar volumes at infinite dilution, apparent molar volumes, thermal expansion coefficients and their excess values are calculated for studied binary systems. The Redlich- Kister equations were fitted to excess molar volumes data. The results show that excess molar volumes for all considered systems are negative and decrease with increasing temperature. The same behavior was observed for excess thermal expansion coefficients. The interactions between molecules in mixtures are discussed and explained based on these experimental data.

Excess molar volumes, excess thermal expansion coefficients and isentropic compressibility deviations for binary mixtures of benzyl alcohol + (1-butanol, 2-butanol, 2-methyl-1-butanol and tert-butanol) at T = (298.15-328.15) K and ambient pressure

ABSTRACTIn the present paper, we report the density (ρ) and ultrasonic speed (u) of four binary mixtures of benzyl alcohol with 1-butanol, 2-butanol, 2-methyl-1-butanol and tert-butanol over the temperature range 298.15–328.15 K and ambient pressure, covering the entire composition range, expressed by the mole fraction (x1) of benzyl alcohol. The experimental data on density and ultrasonic speed were used to calculate the excess molar volumes, , deviations in isentropic compressibility, , excess thermal expansion coefficients, , excess partial molar volumes, , and excess partial molar volumes at infinite dilution, . The results obtained were used to investigate the nature and strength of intermolecular interactions in these mixtures. The calculated quantities , and are well correlated with the Redlich–Kister equation.

A Study of the Excess Properties of Aliphatic Chlorinated Compounds with Benzylalcohol at Various Temperatures

Densities (ρ) have been measured from 298.15 to 313.15 K at atmospheric pressure over the entire composition range for binary mixtures of benzyl alcohol with 1,2-dichloroethane, 1,1,1-trichloroethane, 1,1,2,2-tetrachloroethane, trichloroethylene and tetrachloroethylene. Further, the speeds of sound in these mixtures were also measured from 303.15 to 313.15 K. The experimental density data were used to compute excess molar volumes (V E) which were compared with the Redlich–Kister and Hwang equations. Excess speeds of sound (u E), isentropic compressibilities (κ S ) and excess isentropic compressibilities ( $$ \kappa_{S}^{\text{E}} $$ ) were evaluated from experimental speed of sound and density data. Moreover, the experimental speeds of sound were compared in terms of theoretical models proposed by Schaaff’s collision factor theory and Jacobson’s free length theory. The experimental and derived properties are discussed in terms of intermolecular interactions between component molecules.

Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol

Density (ρ) at 298.15–313.15K and speed of sound (u) at 303.15 and 313.15K have been measured for the binary mixtures of benzyl alcohol with chloro and nitro toluenes over the entire composition range. Experimental density and speed of sound data were used to compute excess molar volume (VE), excess speed of sound (uE), isentropic compressibility (κS) and excess isentropic compressibility (κSE). Further, excess properties were fitted with Redlich–Kister and Hwang equations. Finally, speed of sound data was analyzed in terms of theoretical models, Schaaff's collision factor theory (CFT) and Jacobson's free length theory (FLT).

Excess Molar Enthalpies of Benzyl Alcohol + Alkanols (C1−C6) and Their Correlations at 298.15 K and Ambient Pressure

Excess molar enthalpies, HmE, for the binary mixtures of benzyl alcohol + methanol, ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol were measured over the entire range of composition at 298.15 K and ambient pressure using a Parr 1455 solution calorimeter. From the experimental results the excess partial molar enthalpies, HiE, and excess partial molar enthalpies at infinite dilution, HiE,∞, were calculated. While the excess molar enthalpies are negative for the methanol mixture, those for ethanol, propan-1-ol, butan-1-ol, pentan-1-ol, and hexan-1-ol mixtures are positive over the entire range of composition of benzyl alcohol. The experimental data were correlated by the Redlich−Kister equation and the two thermodynamics models (Wilson and nonrandom two-liquid, NRTL).

Ultrasonic and Volumetric Study of Binary Mixtures of Benzyl Alcohol with Amides

Abstract The density (ρ) and ultrasonic speed (u) in binary mixtures of benzyl alcohol (BA) with formamide (FA), N-methylacetamide (NMA), N,N-dimethylformamide (DMF), and N,N-dimethylacetamide (DMA), including those of pure liquids, were measured at 35 °C over the entire composition range. The isentropic compressibility (ks), deviations in isentropic compressibility (Δks) and ultrasonic speed (Δu) from linear dependence on the composition, excess volume (VE), apparent molar isentropic compressibility (Kφ,s) and apparent molar volume (Vφ) of amides in benzyl alcohol were calculated. The variation of these parameters with composition of the mixtures suggests that the strength of interaction (BA–FA) < (BA–BA) or (FA–FA), whereas the interaction (BA-substituted amide (NMA, DMF, and DMA)) > (BA–BA) or (amide–amide). Moreover, the values of Δks are found to depend on the positions of the methyl groups, while those of VE seem to depend on the number of such groups in the amide molecule.

Molecular Interaction in Binary Mixtures of Benzyl Alcohol with Ethanol, Propan-1-ol and Octan-1-ol at 303 K: An Ultrasonic and Viscometric Study

Densities, ultrasonic speeds and viscosities have been measured for benzyl alcohol, ethanol, propan-1-ol, octan-1-ol and for their binary mixtures with benzyl alcohol as common component at 303 K. From the experimental data, isentropic compressibility, relative association, acoustic impedance, molar sound velocity, excess volume, excess isentropic compressibility, deviations of viscosity and ultrasonic speed from linear dependence on composition, excess acoustic impedance and molecular association for all the three binary mixtures were obtained. These parameters have been interpreted in terms of intermolecular interactions. The experimental viscosity data of the three binary mixtures were used to test the validity of the empirical relations of Grunberg-Nissan, Tamura-Kurata, Hind-Mclaughlin, Katti-Chaudhary and Heric. The experimental values of ultrasonic speeds have been compared with those predicted on the basis of the Nomoto empirical relation, collision factor theory, free length theory and van Dael and Vangeel ideal mixing relation. The relative merits of these theories and relations are discussed.

Excess Molar Enthalpies for Binary Mixtures of Benzyl Alcohol and Heptanone Isomers at Different Temperatures

Excess molar enthalpies for the binary mixtures of benzyl alcohol + 2-heptanone, + 3-heptanone, + 5-methyl-2-hexanone, and + 2,4-dimethyl-3-pentanone were measured over the entire composition range at (298.65, 303.55, and 308.50) K using a Calvet-type microcalorimeter. The excess molar enthalpies are positive for all the mixtures with their maximums between (300 and 500) J·mol-1. The Redlich−Kister polynomial was used to correlate the experimental results. The experimental results are discussed in terms of intermolecular interactions, particularly hydrogen-bonding interactions between like and unlike molecules.

Thermochemical Evidence of OH–π Type Intermolecular Hydrogen Bonds

Abstract A calorimeter for measuring the heat of mixing was constructed. Using the calorimeter, the heats of mixing were measured at 25.0±0.01°C for binary mixtures of benzyl alcohol with ethyl benzene or cyclohexane and ethyl benzene with cyclohexane, and at 35.0±0.01°C for binary mixtures of m-cresol with m-xylene or cyclohexane and m-xylene with cyclohexane. By plotting the values of the heats of mixing, ΔHx1M against the mole fraction of component 1, x1 and by extrapolating the curve to an infinite dilution (x1→0) for each system, the heats of mixing at an infinite dilution (\undersetx1→0limΔHx1M) were obtained graphically. By using the values of \undersetx1→0limΔHx1M obtained for these systems and by applying an enthalpy cycle, the OH–π type intermolecular hydrogen bond energies were estimated to be ΔH=−6.2 kJ for the benzyl alcohol-ethyl benzene - cyclohexane system and ΔH=−13.1 kJ for the m-cresol - m-xylene - cyclohexane system. The results obtained have been discussed from two points of view, that is, the proton-donating power of alcohols and the proton-accepting power of aromatic hydrocarbons.